(2S)-6-amino-2-[[(2R)-3-cyclohexyl-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]carbamoylamino]hexanoic acid

C20H36N4O4 — CID 25159800

IUPAC(2S)-6-amino-2-[[(2R)-3-cyclohexyl-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]carbamoylamino]hexanoic acid
SMILESNCCCC[C@H](NC(=O)N[C@H](CC1CCCCC1)C(=O)N1CCCC1)C(=O)O
InChIInChI=1S/C20H36N4O4/c21-11-5-4-10-16(19(26)27)22-20(28)23-17(14-15-8-2-1-3-9-15)18(25)24-12-6-7-13-24/h15-17H,1-14,21H2,(H,26,27)(H2,22,23,28)/t16-,17+/m0/s1
InChIKeyGJAAVXDJHXJNFO-DLBZAZTESA-N
MW396.53 g/mol
LogP1.83
Rot. Bonds10

About (2S)-6-amino-2-[[(2R)-3-cyclohexyl-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]carbamoylamino]hexanoic acid

(2S)-6-amino-2-[[(2R)-3-cyclohexyl-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]carbamoylamino]hexanoic acid (PubChem CID 25159800) has the molecular formula C20H36N4O4 and a molecular weight of 396.53 g/mol. Its IUPAC name is (2S)-6-amino-2-[[(2R)-3-cyclohexyl-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]carbamoylamino]hexanoic acid.

Molecular Properties

Compound Name(2S)-6-amino-2-[[(2R)-3-cyclohexyl-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]carbamoylamino]hexanoic acid
PubChem CID25159800
Molecular FormulaC20H36N4O4
Molecular Weight396.53 g/mol
Exact Mass396.27
IUPAC Name(2S)-6-amino-2-[[(2R)-3-cyclohexyl-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]carbamoylamino]hexanoic acid
SMILESNCCCC[C@H](NC(=O)N[C@H](CC1CCCCC1)C(=O)N1CCCC1)C(=O)O
InChIInChI=1S/C20H36N4O4/c21-11-5-4-10-16(19(26)27)22-20(28)23-17(14-15-8-2-1-3-9-15)18(25)24-12-6-7-13-24/h15-17H,1-14,21H2,(H,26,27)(H2,22,23,28)/t16-,17+/m0/s1
InChIKeyGJAAVXDJHXJNFO-DLBZAZTESA-N
XLogP1.83
TPSA124.76 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.53
LogP ≤ 51.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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CID 119304
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CID 444447
(R-(R*,S*))-3-(3-Cyclohexyl-3-hydroxypropyl)-2,5-dioxoimidazolidine-4-heptanoic acid
CID 3080928
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CID 10885344
(2S)-6-amino-2-[[(2R)-3-cyclohexyl-1-(2-methylpropylamino)-1-oxopropan-2-yl]carbamoylamino]hexanoic acid
CID 25159540
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(2S)-6-amino-2-[[(2R)-3-cyclohexyl-1-[[(2R)-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl]carbamoylamino]hexanoic acid
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CID 91799224

Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-2-[[(2R)-3-cyclohexyl-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]carbamoylamino]hexanoic acid?
The IUPAC name of (2S)-6-amino-2-[[(2R)-3-cyclohexyl-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]carbamoylamino]hexanoic acid (CID 25159800) is (2S)-6-amino-2-[[(2R)-3-cyclohexyl-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]carbamoylamino]hexanoic acid.
What is the SMILES notation for (2S)-6-amino-2-[[(2R)-3-cyclohexyl-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]carbamoylamino]hexanoic acid?
The canonical SMILES for (2S)-6-amino-2-[[(2R)-3-cyclohexyl-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]carbamoylamino]hexanoic acid is NCCCC[C@H](NC(=O)N[C@H](CC1CCCCC1)C(=O)N1CCCC1)C(=O)O.
What is the InChIKey of (2S)-6-amino-2-[[(2R)-3-cyclohexyl-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]carbamoylamino]hexanoic acid?
The InChIKey is GJAAVXDJHXJNFO-DLBZAZTESA-N. The full InChI is InChI=1S/C20H36N4O4/c21-11-5-4-10-16(19(26)27)22-20(28)23-17(14-15-8-2-1-3-9-15)18(25)24-12-6-7-13-24/h15-17H,1-14,21H2,(H,26,27)(H2,22,23,28)/t16-,17+/m0/s1.
What are the key properties of (2S)-6-amino-2-[[(2R)-3-cyclohexyl-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]carbamoylamino]hexanoic acid?
(2S)-6-amino-2-[[(2R)-3-cyclohexyl-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]carbamoylamino]hexanoic acid has a molecular weight of 396.53 g/mol, XLogP of 1.83, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-amino-2-[[(2R)-3-cyclohexyl-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]carbamoylamino]hexanoic acid is sourced from PubChem (CID 25159800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).